Ab initio study of helium and hydrogen interactions in α-Fe

2012/05/29 by C. J. Ortiz, C.J. Ortiz, R. Vila +5
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Fusion materials and technologies #Materials Science (cond-mat.mtrl-sci) #Nuclear Physics and Applications #Nuclear reactor physics and engineering #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1205.6374

openalex publication_date 2012/05/29 · arxiv created 2012/10/19 · arxiv updated 2012/10/22 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with low electronic density (such as vacancies) explains this discrepancy, with vacancy-He and vacancy-H binding forces concealing the repulsive interaction between He and H. Furthermore, Rate Theory simulations based on our DFT-calculated V_nHe_mH_p cluster energetics predict, as it is observed in some experiments, that synergetic effects could be expected between H and He in iron under irradiation.

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